12S-HPETE   Click here for help

GtoPdb Ligand ID: 2481

Synonyms: 12-(S)-HPETE | 12-(S)-hydroperoxyeicosatetraenoic acid
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 66.76
Molecular weight 336.23
XLogP 6.27
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO
Isomeric SMILES CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)OO
InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
InChI Key ZIOZYRSDNLNNNJ-LQWMCKPYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoic acid
Synonyms Click here for help
12-(S)-HPETE | 12-(S)-hydroperoxyeicosatetraenoic acid
Database Links Click here for help
CAS Registry No. 71774-10-2 (source: Scifinder)
ChEBI CHEBI:15626
ChEMBL Ligand CHEMBL1447811
GtoPdb PubChem SID 53800990
PubChem CID 5280892
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